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On the Upper Limits of Oxidation States in Chemistry

Angewandte Chemie (International ed.), 2018-03, Vol.57 (12), p.3242-3245

International ed. in English, 2018

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Pentavalent Lanthanide Compounds: Formation and Characterization of Praseodymium(V) Oxides

Angewandte Chemie (International ed.), 2016-06, Vol.55 (24), p.6896-6900

International ed. in English, 2016

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On the highest oxidation states of the actinoids in AnO4 molecules (An = Ac – Cm): A DMRG‐CASSCF study

Journal of computational chemistry, 2023-01, Vol.44 (3), p.190-198

2023

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Polarizable force field parameterization and theoretical simulations of ThCl4–LiCl molten salts

Journal of computational chemistry, 2018-11, Vol.39 (29), p.2432-2438

2018

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Triple bonds between iron and heavier group-14 elements in the AFe(CO) 3 - complexes (A = Ge, Sn, and Pb)

Chemical communications (Cambridge, England), 2019-05, Vol.55 (40), p.5685-5688

2019

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A supramolecular radical cation: folding-enhanced electrostatic effect for promoting radical-mediated oxidation

Chemical science (Cambridge), 2018-06, Vol.9 (22), p.5015-5020

2018

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Theoretical prediction of a graphene-like 2D uranyl material with p-orbital antiferromagnetism

Chemical science (Cambridge), 2022-07, Vol.13 (29), p.8518-8525

2022

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Ultra-Efficient Americium/Lanthanide Separation through Oxidation State Control

Journal of the American Chemical Society, 2022-04, Vol.144 (14), p.6383-6389

2022

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Norm-Conserving 4f-in-Core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides (Ln = Ce–Lu)

Journal of chemical theory and computation, 2023-01, Vol.19 (1), p.82-96

2023

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Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments

Journal of chemical theory and computation, 2019-11, Vol.15 (11), p.5987-5997

2019

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Electronic Structure and Bonding Situation in M2O2 (M = Be, Mg, Ca) Rhombic Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-03, Vol.122 (10), p.2816-2822

2018

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Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X‑ray Absorption Spectroscopy

Inorganic chemistry, 2021-03, Vol.60 (5), p.3117-3130

2021

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Lanthanides with Unusually Low Oxidation States in the PrB 3 - and PrB 4 - Boride Clusters

Inorganic chemistry, 2019-01, Vol.58 (1), p.411-418

2019

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The df–d Dative Bonding in a Uranium–Cobalt Heterobimetallic Complex for Efficient Nitrogen Fixation

Inorganic chemistry, 2019-06, Vol.58 (11), p.7433-7439

2019

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Efficient Nitrogen Fixation via a Redox-Flexible Single-Iron Site with Reverse-Dative Iron → Boron σ Bonding

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-05, Vol.122 (18), p.4530-4537

2018

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Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

Journal of chemical theory and computation, 2021-06, Vol.17 (6), p.3360-3371

2021

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On the highest oxidation states of the actinoids in AnO 4 molecules (An = Ac - Cm): A DMRG-CASSCF study

Journal of computational chemistry, 2023-01, Vol.44 (3), p.190-198

2023

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Spectroscopic and Theoretical Identifications of Two Structural Motifs of (H2O)10 Cluster

The journal of physical chemistry letters, 2024-03, Vol.15 (11), p.3055-3060

2024

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Relativity–Induced Bonding Pattern Change in Coinage Metal Dimers M2 (M = Cu, Ag, Au, Rg)

Inorganic chemistry, 2018-05, Vol.57 (9), p.5499-5506

2018

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Electronic Structure and Spectroscopic Properties of Group‑7 Tri-Oxo-Halides MO3X (M = Mn–Bh, X = F–Ts)

Inorganic chemistry, 2021-07, Vol.60 (13), p.9504-9515

2021

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Experimental and theoretical identification of the Fe(vii) oxidation state in FeO4

Physical chemistry chemical physics : PCCP, 2016-01, Vol.18 (45), p.31125-31131

2016

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How Much Can Density Functional Approximations (DFA) Fail? The Extreme Case of the FeO4 Species

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1525-1533

2016

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Polarizable force field parameterization and theoretical simulations of ThCl 4 -LiCl molten salts

Journal of computational chemistry, 2018-11, Vol.39 (29), p.2432-2438

2018

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N2 Reduction on Fe‐Based Complexes with Different Supporting Main‐Group Elements: Critical Roles of Anchor and Peripheral Ligands

Small methods, 2019-06, Vol.3 (6), p.n/a

2019

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N 2 Reduction on Fe‐Based Complexes with Different Supporting Main‐Group Elements: Critical Roles of Anchor and Peripheral Ligands

Small methods, 2019-06, Vol.3 (6)

2019

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On the Upper Limits of Oxidation States in Chemistry

Pentavalent Lanthanide Compounds: Formation and Characterization of Praseodymium(V) Oxides

On the highest oxidation states of the actinoids in AnO4 molecules (An = Ac – Cm): A DMRG‐CASSCF study

Polarizable force field parameterization and theoretical simulations of ThCl4–LiCl molten salts

Triple bonds between iron and heavier group-14 elements in the AFe(CO) 3 - complexes (A = Ge, Sn, and Pb)

A supramolecular radical cation: folding-enhanced electrostatic effect for promoting radical-mediated oxidation

Theoretical prediction of a graphene-like 2D uranyl material with p-orbital antiferromagnetism

Ultra-Efficient Americium/Lanthanide Separation through Oxidation State Control

Norm-Conserving 4f-in-Core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides (Ln = Ce–Lu)

Norm-Conserving Pseudopotentials and Basis Sets To Explore Lanthanide Chemistry in Complex Environments

Electronic Structure and Bonding Situation in M2O2 (M = Be, Mg, Ca) Rhombic Clusters

Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X‑ray Absorption Spectroscopy

Lanthanides with Unusually Low Oxidation States in the PrB 3 - and PrB 4 - Boride Clusters

The df–d Dative Bonding in a Uranium–Cobalt Heterobimetallic Complex for Efficient Nitrogen Fixation

Efficient Nitrogen Fixation via a Redox-Flexible Single-Iron Site with Reverse-Dative Iron → Boron σ Bonding

Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments

On the highest oxidation states of the actinoids in AnO 4 molecules (An = Ac - Cm): A DMRG-CASSCF study

Spectroscopic and Theoretical Identifications of Two Structural Motifs of (H2O)10 Cluster

Relativity–Induced Bonding Pattern Change in Coinage Metal Dimers M2 (M = Cu, Ag, Au, Rg)

Electronic Structure and Spectroscopic Properties of Group‑7 Tri-Oxo-Halides MO3X (M = Mn–Bh, X = F–Ts)

Experimental and theoretical identification of the Fe(vii) oxidation state in FeO4

How Much Can Density Functional Approximations (DFA) Fail? The Extreme Case of the FeO4 Species

Polarizable force field parameterization and theoretical simulations of ThCl 4 -LiCl molten salts

N2 Reduction on Fe‐Based Complexes with Different Supporting Main‐Group Elements: Critical Roles of Anchor and Peripheral Ligands

N 2 Reduction on Fe‐Based Complexes with Different Supporting Main‐Group Elements: Critical Roles of Anchor and Peripheral Ligands

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